[(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate
| Internal ID | beb27e81-7b4d-4f37-a601-82d085464d4e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)O)OC)OC)OC |
| SMILES (Isomeric) | CC=C(C)C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)O)OC)OC)OC |
| InChI | InChI=1S/C27H32O9/c1-8-13(2)26(29)36-25-16-11-17(31-5)23(32-6)24(33-7)20(16)19-15(9-14(3)27(25,4)30)10-18-22(21(19)28)35-12-34-18/h8,10-11,14,25,28,30H,9,12H2,1-7H3/t14-,25-,27-/m0/s1 |
| InChI Key | BYZKFKFGPLUFIH-PLHUGPHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5b3aeab0-8795-11ee-ab13-4ff6ca979006.jpg "2D Structure of [(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.96% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.14% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.50% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.11% | 99.17% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.80% | 95.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.68% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.59% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.65% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.36% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.77% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.97% | 98.75% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.79% | 82.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.15% | 94.80% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.00% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Schisandra chinensis |
| PubChem | 162862673 |
| LOTUS | LTS0116154 |
| wikiData | Q104950224 |